6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine

C15H20ClN5 — CID 22546354

IUPAC6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccc(Cl)cc2C)c1N
InChIInChI=1S/C15H20ClN5/c1-3-4-7-18-14-13(17)15(20-9-19-14)21-12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyBTTSKKZCJVZBAH-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.98
Rot. Bonds6

About 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine

6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22546354) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22546354
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccc(Cl)cc2C)c1N
InChIInChI=1S/C15H20ClN5/c1-3-4-7-18-14-13(17)15(20-9-19-14)21-12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyBTTSKKZCJVZBAH-UHFFFAOYSA-N
XLogP3.98
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-6-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546140
6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19134851
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-butan-2-yl-6-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546528
2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544464
4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 22547276
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544507
6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544033
4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22544934

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine (CID 22546354) is 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2ccc(Cl)cc2C)c1N.
What is the InChIKey of 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is BTTSKKZCJVZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-3-4-7-18-14-13(17)15(20-9-19-14)21-12-6-5-11(16)8-10(12)2/h5-6,8-9H,3-4,7,17H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 305.81 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).